HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 6.870 | 8.285 | 17.543 | 90.00 | 91.64 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.707 | 8.208 | 17.506 | 90.00 | 90.67 | 90.00 | -678.653 eV | 0.68% | Download CIF |
| MACE-OFF | P21 (4) | 6.783 | 8.120 | 17.417 | 90.00 | 90.66 | 90.00 | -87998.528 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21 (4) | 6.893 | 8.322 | 17.613 | 90.00 | 91.59 | 90.00 | -675.204 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 6.645 | 8.169 | 17.665 | 90.00 | 90.27 | 90.00 | -678.652 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.716 | 7.931 | 18.119 | 90.00 | 91.15 | 90.00 | -87998.574 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21 (4) | 6.817 | 8.169 | 18.313 | 90.00 | 93.40 | 90.00 | -675.137 eV | 1.25% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.